N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide

C12H13N3O5 — CID 63005687

IUPACN-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CCNC1
InChIInChI=1S/C12H13N3O5/c16-12(7-1-2-13-5-7)14-8-3-10-11(20-6-19-10)4-9(8)15(17)18/h3-4,7,13H,1-2,5-6H2,(H,14,16)
InChIKeyWMUIWBLOSBNZAL-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.87
Rot. Bonds3

About N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide

N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 63005687) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
PubChem CID63005687
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC NameN-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CCNC1
InChIInChI=1S/C12H13N3O5/c16-12(7-1-2-13-5-7)14-8-3-10-11(20-6-19-10)4-9(8)15(17)18/h3-4,7,13H,1-2,5-6H2,(H,14,16)
InChIKeyWMUIWBLOSBNZAL-UHFFFAOYSA-N
XLogP0.87
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
CID 79724723
N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 103145465
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 43703693
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
N-(4-bromo-2-nitrophenyl)piperidine-4-carboxamide
CID 43711563
N-(2-methoxy-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 63007363
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
CID 43607803

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide (CID 63005687) is N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide is O=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)C1CCNC1.
What is the InChIKey of N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is WMUIWBLOSBNZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-12(7-1-2-13-5-7)14-8-3-10-11(20-6-19-10)4-9(8)15(17)18/h3-4,7,13H,1-2,5-6H2,(H,14,16).
What are the key properties of N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide?
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 279.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 63005687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).